ethyl 4-fluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate

C18H27BFN3O4 — CID 90047631

IUPACethyl 4-fluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C18H27BFN3O4/c1-6-25-14(24)18(20)7-9-23(10-8-18)15-21-11-13(12-22-15)19-26-16(2,3)17(4,5)27-19/h11-12H,6-10H2,1-5H3
InChIKeyYAHARHRCSJTNEN-UHFFFAOYSA-N
MW379.24 g/mol
LogP1.65
Rot. Bonds4

About ethyl 4-fluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate

ethyl 4-fluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 90047631) has the molecular formula C18H27BFN3O4 and a molecular weight of 379.24 g/mol. Its IUPAC name is ethyl 4-fluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID90047631
Molecular FormulaC18H27BFN3O4
Molecular Weight379.24 g/mol
Exact Mass379.21
IUPAC Nameethyl 4-fluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C18H27BFN3O4/c1-6-25-14(24)18(20)7-9-23(10-8-18)15-21-11-13(12-22-15)19-26-16(2,3)17(4,5)27-19/h11-12H,6-10H2,1-5H3
InChIKeyYAHARHRCSJTNEN-UHFFFAOYSA-N
XLogP1.65
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-fluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate (CID 90047631) is ethyl 4-fluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-fluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1(F)CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.
What is the InChIKey of ethyl 4-fluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is YAHARHRCSJTNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BFN3O4/c1-6-25-14(24)18(20)7-9-23(10-8-18)15-21-11-13(12-22-15)19-26-16(2,3)17(4,5)27-19/h11-12H,6-10H2,1-5H3.
What are the key properties of ethyl 4-fluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 4-fluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 379.24 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 90047631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).